(3E,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
PubChem CID: 17754952
Connections displayed (default: 10).
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3E,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C23H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CZLLEPKEWJTTCK-PLWLOYALSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.457 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.41 |
| Compound Name | (3E,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.465960212903226 |
| Inchi | InChI=1S/C23H26O8/c1-26-17-8-14(9-18(27-2)21(17)24)7-16-15(12-31-23(16)25)6-13-10-19(28-3)22(30-5)20(11-13)29-4/h7-11,15,24H,6,12H2,1-5H3/b16-7+/t15-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C[C@H]\2COC(=O)/C2=C/C3=CC(=C(C(=C3)OC)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Adiantum-Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Distemonanthus Benthamianus (Plant) Rel Props:Source_db:cmaup_ingredients